N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron

C31H56FeN6O12 — CID 148721705

IUPACN-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron
SMILESCCOCCN(C)C(=O)C(O)=CC(=O)N(C)C.COCCN(C)C(=O)C(O)=CC(=O)N(C)C.COCCN(C)C(=O)C(O)=CC(=O)N(C)C.[Fe]
InChIInChI=1S/C11H20N2O4.2C10H18N2O4.Fe/c1-5-17-7-6-13(4)11(16)9(14)8-10(15)12(2)3;2*1-11(2)9(14)7-8(13)10(15)12(3)5-6-16-4;/h8,14H,5-7H2,1-4H3;2*7,13H,5-6H2,1-4H3;
InChIKeyUJZDLHOBVPFFBS-UHFFFAOYSA-N
MW760.66 g/mol
LogP-0.75
Rot. Bonds16

About N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron

N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron (PubChem CID 148721705) has the molecular formula C31H56FeN6O12 and a molecular weight of 760.66 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron
PubChem CID148721705
Molecular FormulaC31H56FeN6O12
Molecular Weight760.66 g/mol
Exact Mass760.33
IUPAC NameN-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron
SMILESCCOCCN(C)C(=O)C(O)=CC(=O)N(C)C.COCCN(C)C(=O)C(O)=CC(=O)N(C)C.COCCN(C)C(=O)C(O)=CC(=O)N(C)C.[Fe]
InChIInChI=1S/C11H20N2O4.2C10H18N2O4.Fe/c1-5-17-7-6-13(4)11(16)9(14)8-10(15)12(2)3;2*1-11(2)9(14)7-8(13)10(15)12(3)5-6-16-4;/h8,14H,5-7H2,1-4H3;2*7,13H,5-6H2,1-4H3;
InChIKeyUJZDLHOBVPFFBS-UHFFFAOYSA-N
XLogP-0.75
TPSA210.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.66
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide
CID 148721706
3-hydroxy-4-[2-methoxyethyl(methyl)amino]-N,N-dimethylpenta-2,4-dienamide
CID 160702435
2-[2-ethoxyethyl(methyl)amino]-2-oxoacetic acid
CID 81061794
2-ethoxy-N-(2-methoxyethyl)-N-methylacetamide
CID 61073231
3-[2-methoxyethyl(methyl)amino]-3-oxopropanoic acid
CID 62230101
1,1-bis(2-ethoxyethyl)-2,2-bis(2-methoxyethyl)hydrazine
CID 57436594
carbonic acid;1-(2-ethoxyethoxy)-2-methoxyethane
CID 87519570
2-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081493
1-(2-ethoxyethyl)-3,3-diethyl-1-methylurea
CID 115887200
N-(2-ethoxyethyl)-N,2-dimethylpropanamide
CID 11423854
N-(2-aminoethyl)-N'-(2-ethoxyethyl)-N'-methyloxamide
CID 81053733
N-(2-ethoxyethyl)-2-methoxy-N,2-dimethylpropanamide
CID 103896451

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron?
The IUPAC name of N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron (CID 148721705) is N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron.
What is the SMILES notation for N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron?
The canonical SMILES for N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron is CCOCCN(C)C(=O)C(O)=CC(=O)N(C)C.COCCN(C)C(=O)C(O)=CC(=O)N(C)C.COCCN(C)C(=O)C(O)=CC(=O)N(C)C.[Fe].
What is the InChIKey of N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron?
The InChIKey is UJZDLHOBVPFFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4.2C10H18N2O4.Fe/c1-5-17-7-6-13(4)11(16)9(14)8-10(15)12(2)3;2*1-11(2)9(14)7-8(13)10(15)12(3)5-6-16-4;/h8,14H,5-7H2,1-4H3;2*7,13H,5-6H2,1-4H3;.
What are the key properties of N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron?
N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron has a molecular weight of 760.66 g/mol, XLogP of -0.75, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron is sourced from PubChem (CID 148721705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).